Related papers: Roadmap on Electronic Structure Codes in the Exasc…
Machine learning has now become an integral part of research and innovation. The field of machine learning density functional theory has continuously expanded over the years while making several noticeable advances. We briefly discuss the…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
The non-orthogonal local submatrix method applied to electronic-structure based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32 mixed floating-point arithmetic when using 4,400 NVIDIA A100 GPUs of the Perlmutter…
This short paper deals with parallel scientific applications using non-blocking and periodic coordinated checkpointing to enforce resilience. We provide a model and detailed formulas for total execution time and consumed energy. We…
Software re-modularization is an old preoccupation of reverse engineering research. The advantages of a well structured or modularized system are well known. Yet after so much time and efforts, the field seems unable to come up with…
Mathematics has many useful properties for developing of complex software systems. One is that it can exactly describe a physical situation of the object or outcome of an action. Mathematics support abstraction and this is an excellent…
Many socio-economical critical domains (such as sustainability, public health, and disasters) are characterized by highly complex and dynamic systems, requiring data and model-driven simulations to support decision-making. Due to a large…
Many-core co-design is a complex task in which application complexity design space, heterogeneous many-core architecture design space, parallel programming language design space, simulator design space and optimizer design space should get…
The Exascale Computing Project (ECP) was one of the largest open-source scientific software development projects ever. It supported approximately 1,000 staff from US Department of Energy laboratories, and university and industry partners.…
A computer code or simulator is a mathematical representation of a physical system, for example a set of differential equations. Running the code with given values of the vector of inputs, x, leads to an output y(x) or several such outputs.…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
Visualization of dynamic processes in scientific high-performance computing is an immensely data intensive endeavor. Application codes have recently demonstrated scaling to full-size Exascale machines, and generating high-quality data for…
The challenging deployment of compute-intensive applications from domains such as Artificial Intelligence (AI) and Digital Signal Processing (DSP), forces the community of computing systems to explore new design approaches. Approximate…
Quantum computing will change the way we tackle certain problems. It promises to dramatically speed-up many chemical, financial, and machine-learning applications. However, to capitalize on those promises, complex design flows composed of…
Secure software architecture is increasingly important in a data-driven world. When security is neglected sensitive information might leak through unauthorized access. To mitigate this software architects needs tools and methods to quantify…
In today's world, many cities are embracing cutting-edge technology and transforming into "smart cities". These emerging innovations are revolutionizing the standard of living for people, and as a result, smart city infrastructure…
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are…
Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to microstructural characterisation and continuum descriptions. Despite rapid…
The structural design process for buildings is time-consuming and laborious. To automate this process, structural engineers combine optimization methods with simulation tools to find an optimal design with minimal building mass subject to…
The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or generate materials with desired electronic properties would…